6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine

C9H12ClF2NS — CID 122429863

IUPAC6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine
SMILESCSC(C)C1=CC=C(C(F)(F)Cl)NC1
InChIInChI=1S/C9H12ClF2NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3
InChIKeyMNUUOKLDPQERGD-UHFFFAOYSA-N
MW239.72 g/mol
LogP2.98
Rot. Bonds3

About 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine

6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine (PubChem CID 122429863) has the molecular formula C9H12ClF2NS and a molecular weight of 239.72 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine
PubChem CID122429863
Molecular FormulaC9H12ClF2NS
Molecular Weight239.72 g/mol
Exact Mass239.03
IUPAC Name6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine
SMILESCSC(C)C1=CC=C(C(F)(F)Cl)NC1
InChIInChI=1S/C9H12ClF2NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3
InChIKeyMNUUOKLDPQERGD-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(1,1-Difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
CID 122429864
3-(1-Methylsulfanylethyl)-6-(trichloromethyl)-1,2-dihydropyridine
CID 122429846

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine?
The IUPAC name of 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine (CID 122429863) is 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine?
The canonical SMILES for 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine is CSC(C)C1=CC=C(C(F)(F)Cl)NC1.
What is the InChIKey of 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine?
The InChIKey is MNUUOKLDPQERGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2NS/c1-6(14-2)7-3-4-8(13-5-7)9(10,11)12/h3-4,6,13H,5H2,1-2H3.
What are the key properties of 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine?
6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine has a molecular weight of 239.72 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-3-(1-methylsulfanylethyl)-1,2-dihydropyridine is sourced from PubChem (CID 122429863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).